(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propanamide

C20H28F3N3O2 — CID 11929401

IUPAC(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propanamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H](C)N(C)CC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H28F3N3O2/c1-11-6-5-7-15(12(11)2)25-20(28)13(3)26(4)10-17(27)24-16-9-8-14(21)18(22)19(16)23/h8-9,11-13,15H,5-7,10H2,1-4H3,(H,24,27)(H,25,28)/t11-,12-,13-,15+/m1/s1
InChIKeyGACCXKCIVIBOSU-BHPKHCPMSA-N
MW399.46 g/mol
LogP3.30
Rot. Bonds6

About (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propanamide

(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propanamide (PubChem CID 11929401) has the molecular formula C20H28F3N3O2 and a molecular weight of 399.46 g/mol. Its IUPAC name is (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propanamide
PubChem CID11929401
Molecular FormulaC20H28F3N3O2
Molecular Weight399.46 g/mol
Exact Mass399.21
IUPAC Name(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propanamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H](C)N(C)CC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H28F3N3O2/c1-11-6-5-7-15(12(11)2)25-20(28)13(3)26(4)10-17(27)24-16-9-8-14(21)18(22)19(16)23/h8-9,11-13,15H,5-7,10H2,1-4H3,(H,24,27)(H,25,28)/t11-,12-,13-,15+/m1/s1
InChIKeyGACCXKCIVIBOSU-BHPKHCPMSA-N
XLogP3.30
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-N-(2,3-dimethylcyclohexyl)propanamide
CID 55410555
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]propanamide
CID 11934112
N-[(1S,2R)-2-methylcyclohexyl]-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetamide
CID 9197964
(2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-N-(2,3,4-trifluorophenyl)propanamide
CID 11939545
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]propanamide
CID 11929484
(2R)-2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11933754
methyl-[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197570
(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11938729
(2S)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)propanamide
CID 8712385
(2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11933385
2-[cyclohexylmethyl(methyl)amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 8550278
(2R)-N-[(1R,2S)-2-methylcyclohexyl]-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
CID 9049858

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propanamide?
The IUPAC name of (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propanamide (CID 11929401) is (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propanamide?
The canonical SMILES for (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propanamide is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H](C)N(C)CC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propanamide?
The InChIKey is GACCXKCIVIBOSU-BHPKHCPMSA-N. The full InChI is InChI=1S/C20H28F3N3O2/c1-11-6-5-7-15(12(11)2)25-20(28)13(3)26(4)10-17(27)24-16-9-8-14(21)18(22)19(16)23/h8-9,11-13,15H,5-7,10H2,1-4H3,(H,24,27)(H,25,28)/t11-,12-,13-,15+/m1/s1.
What are the key properties of (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propanamide?
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propanamide has a molecular weight of 399.46 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propanamide is sourced from PubChem (CID 11929401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).